Dear NWChem users and developers,
I have some problems in reaching convergence with a pretty simple calculation on an Au20 cluster.
The geometry should reproduce that of the bulk gold, so I would expect to achieve fast convergence in an energy dft run. But the calculation does not converge.
I am using lanl2dz_ecp basis set (common in literature) with effective core potential.
I tried to vary the damping factor and I increased it up to 99, but still it does not converge, even after thousands of iterations.

Yes, the full input file is below.
I should also comment that with an all-electron basis set (vdz) the calculation converges. I have tried several other ECP, but I achieved convergence only with CRENBL.

Alessandro
Your NWChem installation fails to produce correct eigenvalues for the overlap matrix (you can spot this by comparing the two output files). Could you upload the following file
$NWCHEM_TOP/src/tools/build/config.log
What compilers and versions are you using?

Please do NOT use the following settings that show up in your log
export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
export COPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
There are lost of of other safer and more effective performance optimizations that can be used in your installation,
e.g. definition of BLAS and SCALAPACK.
To sum it up, please do NOT set neither FOPTIMIZE nor COPTIMIZE since the options used in the NWChem have been validated using the NWChem QA suite, while any other value of those two values might have unexpected consequences.

Another suggestion is to stick to gcc (default) for the choice of C compiler.

I already tried to comment the optimisation options and to switch to gcc, but still I get the wrong results in my test calculation on Au10. Maybe something went wrong with the MPI settings/location... Sorry but I am not expert, can you give me any suggestion?

Alessandro
I have tried to reproduce your problem, but to no avail so far.

Since you are using way too many processors for your small problem (1024!), could you please try to use just 4 processes and see if the problem is still there? I would curious to see a run just using a single process.
Thanks, Edo